2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile

C9H4BrF3N2O2 — CID 171003733

IUPAC2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H4BrF3N2O2/c10-8-5(1-2-14)3-6(9(11,12)13)4-7(8)15(16)17/h3-4H,1H2
InChIKeyDMOALPZVIJMKLZ-UHFFFAOYSA-N
MW309.04 g/mol
LogP3.44
Rot. Bonds2

About 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile

2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171003733) has the molecular formula C9H4BrF3N2O2 and a molecular weight of 309.04 g/mol. Its IUPAC name is 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171003733
Molecular FormulaC9H4BrF3N2O2
Molecular Weight309.04 g/mol
Exact Mass307.94
IUPAC Name2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H4BrF3N2O2/c10-8-5(1-2-14)3-6(9(11,12)13)4-7(8)15(16)17/h3-4H,1H2
InChIKeyDMOALPZVIJMKLZ-UHFFFAOYSA-N
XLogP3.44
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.04
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246
2-(bromomethyl)-6-nitro-4-(trifluoromethyl)benzonitrile
CID 171025141
2-[3-formyl-2-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171015776
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
CID 134618123
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862
2-[5-bromo-6-(difluoromethyl)-4-nitro-2-pyridinyl]acetonitrile
CID 130069828
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile (CID 171003733) is 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(C(F)(F)F)cc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is DMOALPZVIJMKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2O2/c10-8-5(1-2-14)3-6(9(11,12)13)4-7(8)15(16)17/h3-4H,1H2.
What are the key properties of 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile?
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 309.04 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171003733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).